#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/11/2201172.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2201172_Fobs loop_ _publ_author_name 'Shi, Yu-Jun' 'Li, Yi-Zhi' 'Tong, Wen-Jun' 'Chen, Xue-Tai' 'You, Xiao-Zeng' _publ_section_title ; catena-Poly[[[1,4-bis(4-pyridyl)-2,3-diaza-1,3-butadiene]silver(I)] nitrate] ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m293 _journal_page_last m295 _journal_volume 58 _journal_year 2002 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.930 _cell_angle_gamma 90.000 _cell_length_a 15.0530 _cell_length_b 13.7030 _cell_length_c 6.7720 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file ob6132Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title OB1065 _shelx_refln_list_code 4 _shelx_f_calc_maximum 349.85 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 25614.96 26422.36 187.72 o 4 0 0 49108.15 50272.59 370.51 o 6 0 0 36937.50 38895.20 405.09 o 8 0 0 3039.04 2968.16 141.20 o 10 0 0 5407.02 5585.98 214.48 o 12 0 0 5450.44 5157.84 228.07 o 14 0 0 4991.10 4676.18 228.07 o 16 0 0 2985.63 2886.65 137.91 o 1 1 0 20587.81 19821.84 801.33 o 3 1 0 11548.40 13213.41 121.09 o 5 1 0 15370.91 15757.70 168.69 o 7 1 0 25624.68 27779.70 265.19 o 9 1 0 6535.36 7089.25 169.81 o 11 1 0 5662.12 5673.20 166.05 o 13 1 0 2355.55 2430.05 83.66 o 15 1 0 2895.47 2667.76 90.53 o 17 1 0 729.47 711.25 39.93 o 0 2 0 551.72 589.51 33.35 o 2 2 0 93.15 71.63 10.29 o 4 2 0 97.33 87.69 14.00 o 6 2 0 24.22 16.47 14.00 o 8 2 0 358.67 330.98 21.41 o 10 2 0 61.25 46.52 21.82 o 12 2 0 311.44 368.03 27.58 o 14 2 0 11.04 14.41 23.47 o 16 2 0 46.20 45.28 26.76 o 1 3 0 11569.59 13240.88 327.28 o 3 3 0 9361.28 11151.38 193.49 o 5 3 0 6806.02 7741.08 186.49 o 7 3 0 7684.71 9139.95 229.71 o 9 3 0 3940.75 4477.35 190.19 o 11 3 0 951.80 1179.44 63.40 o 13 3 0 1494.56 1575.88 66.69 o 15 3 0 1442.89 1450.32 64.22 o 17 3 0 437.55 387.38 37.87 o 0 4 0 122393.45 130521.09 3479.45 o 2 4 0 11333.87 11973.49 207.07 o 4 4 0 11478.35 12810.42 235.89 o 6 4 0 15730.87 17589.93 309.99 o 8 4 0 3150.98 3850.78 160.96 o 10 4 0 3887.81 4355.49 204.60 o 12 4 0 5058.96 4960.65 242.47 o 14 4 0 4095.06 4002.28 205.01 o 16 4 0 2203.00 2037.78 116.91 o 1 5 0 6200.33 6329.37 115.85 o 3 5 0 4862.92 4823.15 153.97 o 5 5 0 9032.05 8881.42 221.48 o 7 5 0 15884.94 15788.45 328.10 o 9 5 0 5981.46 5657.61 235.89 o 11 5 0 4079.19 3884.54 200.48 o 13 5 0 2109.78 2092.94 99.21 o 15 5 0 2150.58 2114.76 79.86 o 0 6 0 6235.61 7523.31 193.49 o 2 6 0 4338.33 4799.69 159.32 o 4 6 0 2027.09 1908.51 102.51 o 6 6 0 954.60 744.30 41.99 o 8 6 0 1054.28 871.10 46.52 o 10 6 0 103.01 250.71 26.76 o 12 6 0 991.38 978.54 43.23 o 14 6 0 26.83 19.76 26.35 o 16 6 0 152.43 146.14 32.11 o 1 7 0 578.91 455.99 27.79 o 3 7 0 1136.65 1099.58 62.99 o 5 7 0 329.72 431.43 25.11 o 7 7 0 544.59 802.35 41.17 o 9 7 0 1229.72 1628.16 73.28 o 11 7 0 70.24 24.29 24.29 o 13 7 0 509.03 605.98 37.46 o 15 7 0 251.47 258.94 36.23 o 0 8 0 7058.84 7802.42 235.48 o 2 8 0 6463.95 6224.07 212.42 o 4 8 0 974.32 908.15 35.40 o 6 8 0 3965.21 3870.54 191.43 o 8 8 0 2132.73 2195.86 114.44 o 10 8 0 974.20 967.84 58.87 o 12 8 0 2260.16 2412.40 116.50 o 14 8 0 1515.85 1534.71 78.22 o 1 9 0 2098.63 2624.47 83.82 o 3 9 0 2624.15 2827.36 143.26 o 5 9 0 2756.66 2552.78 130.09 o 7 9 0 3806.51 3470.40 154.38 o 9 9 0 2809.38 2449.45 102.51 o 11 9 0 561.21 417.02 36.64 o 13 9 0 958.63 945.61 47.34 o 0 10 0 784.73 1167.09 55.99 o 2 10 0 870.34 1118.10 47.34 o 4 10 0 314.90 330.57 29.64 o 6 10 0 446.91 362.68 31.29 o 8 10 0 413.10 288.58 34.58 o 10 10 0 28.94 2.06 27.58 o 12 10 0 638.50 623.68 41.58 o 1 11 0 85.21 90.01 19.36 o 3 11 0 163.30 198.01 28.41 o 5 11 0 3.52 32.52 24.70 o 7 11 0 34.25 -17.29 27.58 o 9 11 0 121.14 166.73 29.23 o 11 11 0 189.22 185.25 30.46 o 13 11 0 29.00 12.35 31.70 o 0 12 0 217.62 247.42 30.46 o 2 12 0 955.28 971.55 60.52 o 4 12 0 1.01 -24.29 27.58 o 6 12 0 564.52 473.83 37.46 o 8 12 0 512.39 464.37 37.87 o 10 12 0 88.26 95.10 31.70 o 1 13 0 235.78 173.42 50.64 o 3 13 0 527.84 405.91 37.05 o 5 13 0 328.06 248.65 33.35 o 7 13 0 598.15 445.02 38.70 o 9 13 0 752.97 660.73 46.52 o 0 14 0 168.05 163.43 32.11 o 2 14 0 223.32 139.15 32.93 o 4 14 0 80.01 37.05 30.88 o 6 14 0 146.93 100.86 32.11 o 8 14 0 95.55 68.34 32.93 o 1 15 0 1.48 10.88 19.79 o 3 15 0 1.70 0.00 27.99 o 5 15 0 8.93 28.82 27.99 o 0 16 0 79.29 24.70 32.11 o 2 16 0 77.32 74.51 30.05 o -17 1 1 720.01 779.68 30.98 o -15 1 1 1418.07 1351.70 51.22 o -13 1 1 2648.24 2539.07 88.81 o -11 1 1 484.50 420.66 31.70 o -9 1 1 1965.72 1579.73 58.02 o -7 1 1 4825.05 4359.43 109.57 o -5 1 1 872.50 705.55 22.54 o -3 1 1 1193.59 1155.92 40.43 o -1 1 1 31854.50 32041.75 173.88 o 1 1 1 84.88 50.95 4.73 o 3 1 1 4219.35 3871.28 79.18 o 5 1 1 9751.81 9117.90 138.85 o 7 1 1 4408.33 4389.07 201.72 o 9 1 1 4674.55 5043.63 145.98 o 11 1 1 3142.71 3552.82 256.27 o 13 1 1 1795.21 1931.81 58.46 o 15 1 1 1300.87 1323.08 49.85 o 17 1 1 636.77 621.24 29.38 o -16 2 1 1747.31 2040.25 90.57 o -14 2 1 4331.23 4447.29 211.60 o -12 2 1 4139.46 3642.89 194.31 o -10 2 1 13880.50 12297.06 319.46 o -8 2 1 14839.65 14157.82 300.11 o -6 2 1 9021.42 7900.81 198.43 o -4 2 1 1117.44 925.85 44.87 o -2 2 1 293.31 576.34 25.94 o 0 2 1 17996.79 17830.27 139.14 o 2 2 1 4723.00 4058.68 109.50 o 4 2 1 16582.16 14125.71 233.01 o 6 2 1 46585.09 47139.35 490.30 o 8 2 1 8205.20 8316.19 237.95 o 10 2 1 11143.67 11999.01 325.63 o 12 2 1 3130.91 3318.08 184.43 o 14 2 1 7180.86 7089.00 298.87 o 16 2 1 1587.41 1555.30 87.69 o -17 3 1 1072.21 1075.29 60.52 o -15 3 1 1259.31 1234.60 61.75 o -13 3 1 4169.99 4250.93 222.30 o -11 3 1 134.95 100.04 24.70 o -9 3 1 3548.33 3601.31 160.96 o -7 3 1 9106.45 8753.39 229.71 o -5 3 1 7172.65 6813.59 176.20 o -3 3 1 12558.18 12711.20 210.78 o -1 3 1 80197.86 80952.13 1280.71 o 1 3 1 4160.02 4171.19 82.96 o 3 3 1 13118.35 12898.52 221.07 o 5 3 1 13592.26 13653.11 255.24 o 7 3 1 3562.62 3036.49 143.26 o 9 3 1 4935.68 5040.10 213.25 o 11 3 1 3532.93 3793.15 181.14 o 13 3 1 1993.34 2143.17 121.44 o 15 3 1 1915.62 2033.25 104.98 o -16 4 1 211.65 226.83 32.11 o -14 4 1 37.28 76.98 26.35 o -12 4 1 1815.08 1919.63 89.74 o -10 4 1 1.35 19.76 22.23 o -8 4 1 2727.13 3376.12 151.50 o -6 4 1 791.03 1016.42 48.17 o -4 4 1 434.53 439.25 23.05 o -2 4 1 9663.51 9860.78 197.60 o 0 4 1 3874.56 3706.19 86.31 o 2 4 1 2807.28 3556.02 124.74 o 4 4 1 421.35 632.33 27.58 o 6 4 1 781.69 1183.15 54.34 o 8 4 1 1215.27 1233.78 73.69 o 10 4 1 1114.22 1049.35 48.17 o 12 4 1 660.15 612.57 34.99 o 14 4 1 507.01 452.02 34.58 o 16 4 1 163.50 223.95 28.82 o -17 5 1 119.01 121.44 32.11 o -15 5 1 831.29 733.19 41.99 o -13 5 1 556.81 441.72 34.58 o -11 5 1 838.51 700.25 34.99 o -9 5 1 1000.44 608.45 32.52 o -7 5 1 4848.03 4176.00 175.78 o -5 5 1 1086.80 827.05 37.46 o -3 5 1 3538.45 3744.57 138.32 o -1 5 1 5455.46 5397.17 112.27 o 1 5 1 3131.65 2562.24 82.22 o 3 5 1 312.79 133.38 16.88 o 5 5 1 2453.20 1699.79 95.51 o 7 5 1 2149.40 1669.33 97.98 o 9 5 1 907.26 866.98 48.17 o 11 5 1 870.40 893.33 48.17 o 13 5 1 627.12 620.80 38.29 o 15 5 1 244.88 288.58 33.76 o -16 6 1 939.85 887.15 48.99 o -14 6 1 1606.93 1725.73 76.16 o -12 6 1 1433.27 1330.11 63.81 o -10 6 1 5928.48 5454.25 237.53 o -8 6 1 7407.56 7049.48 251.12 o -6 6 1 6809.38 6282.94 219.83 o -4 6 1 5108.97 5300.69 183.61 o -2 6 1 3483.72 3471.63 144.50 o 0 6 1 13979.08 14863.04 347.66 o 2 6 1 9265.82 9145.30 224.77 o 4 6 1 7226.77 6320.40 203.78 o 6 6 1 12437.26 11910.91 297.23 o 8 6 1 5533.41 4918.66 221.07 o 10 6 1 1061.76 1001.19 48.58 o 12 6 1 2345.64 2502.14 126.80 o 14 6 1 2453.39 2430.92 126.38 o 16 6 1 740.54 815.93 44.46 o -15 7 1 1142.90 1077.76 67.10 o -13 7 1 2629.88 2497.20 139.97 o -11 7 1 233.02 282.00 32.52 o -9 7 1 1998.88 2084.30 121.85 o -7 7 1 5286.92 5588.45 224.36 o -5 7 1 2843.93 2519.85 134.21 o -3 7 1 7238.98 6769.13 210.78 o -1 7 1 18853.39 18521.62 367.62 o 1 7 1 4690.37 4343.17 120.79 o 3 7 1 4143.72 4513.16 177.43 o 5 7 1 5688.58 6229.01 221.89 o 7 7 1 3199.26 3314.37 168.37 o 9 7 1 3149.95 3362.54 157.67 o 11 7 1 2990.13 2891.59 128.03 o 13 7 1 1692.72 1668.51 82.33 o 15 7 1 1375.37 1337.93 70.81 o -14 8 1 126.92 223.54 30.46 o -12 8 1 1491.18 1629.40 82.33 o -10 8 1 103.36 167.55 28.41 o -8 8 1 1927.16 2110.64 88.51 o -6 8 1 973.67 846.81 54.75 o -4 8 1 1.27 -10.29 22.23 o -2 8 1 2715.72 2255.96 107.86 o 0 8 1 77.44 262.17 33.14 o 2 8 1 1820.99 1910.98 84.80 o 4 8 1 688.25 781.35 41.99 o 6 8 1 1164.29 1557.36 79.86 o 8 8 1 1499.63 1793.66 94.68 o 10 8 1 871.67 962.90 44.46 o 12 8 1 786.95 860.39 45.28 o 14 8 1 512.04 534.35 38.70 o -13 9 1 40.55 54.34 29.64 o -11 9 1 123.76 111.15 28.41 o -9 9 1 76.86 56.81 27.58 o -7 9 1 478.58 466.42 32.52 o -5 9 1 0.70 -2.47 22.23 o -3 9 1 207.01 272.53 28.41 o -1 9 1 11.42 30.05 15.72 o 1 9 1 213.58 272.72 23.26 o 3 9 1 212.17 172.49 25.52 o 5 9 1 190.57 113.21 26.35 o 7 9 1 338.71 247.83 32.93 o 9 9 1 84.35 8.23 29.23 o 11 9 1 176.76 122.27 29.64 o 13 9 1 187.68 130.50 31.70 o -14 10 1 211.17 264.71 37.87 o -12 10 1 242.57 291.05 35.40 o -10 10 1 1056.37 1167.50 46.93 o -8 10 1 1318.54 1518.25 65.04 o -6 10 1 1190.25 1226.78 53.52 o -4 10 1 1181.17 1172.44 61.75 o -2 10 1 1173.78 1022.59 55.16 o 0 10 1 2300.40 2342.04 76.10 o 2 10 1 2914.04 2920.81 137.09 o 4 10 1 927.24 1018.89 44.87 o 6 10 1 1886.06 2034.07 68.75 o 8 10 1 2042.99 2126.70 102.51 o 10 10 1 84.25 55.58 27.58 o 12 10 1 1253.00 1408.33 70.40 o -13 11 1 567.02 666.91 46.52 o -11 11 1 246.32 372.98 36.64 o -9 11 1 647.11 780.94 43.64 o -7 11 1 1824.60 1829.47 101.68 o -5 11 1 981.76 929.97 54.34 o -3 11 1 2864.87 2886.65 132.56 o -1 11 1 3135.83 2865.19 104.78 o 1 11 1 2189.17 2044.17 73.03 o 3 11 1 665.62 828.28 36.23 o 5 11 1 1383.29 1533.89 81.10 o 7 11 1 1090.12 1256.42 66.28 o 9 11 1 713.30 888.39 48.58 o 11 11 1 923.30 944.79 49.40 o -12 12 1 216.13 249.89 37.46 o -10 12 1 277.87 298.87 35.40 o -8 12 1 515.05 582.10 41.17 o -6 12 1 550.37 575.93 37.46 o -4 12 1 458.98 426.49 36.64 o -2 12 1 598.35 657.85 38.29 o 0 12 1 477.68 518.77 25.18 o 2 12 1 709.09 726.19 39.93 o 4 12 1 399.71 428.96 35.40 o 6 12 1 396.30 442.55 36.23 o 8 12 1 409.96 498.12 39.11 o 10 12 1 81.49 69.98 31.70 o -9 13 1 0.20 10.70 29.23 o -7 13 1 9.33 21.82 28.41 o -5 13 1 24.66 27.99 26.35 o -3 13 1 0.01 16.47 26.35 o -1 13 1 0.14 11.62 20.58 o 1 13 1 1.35 24.08 19.21 o 3 13 1 78.49 61.34 28.82 o 5 13 1 0.87 7.00 27.58 o 7 13 1 4.84 11.12 28.41 o 9 13 1 0.13 10.70 30.05 o -8 14 1 165.16 199.66 36.23 o -6 14 1 121.26 126.80 34.99 o -4 14 1 115.77 135.44 34.17 o -2 14 1 152.71 188.96 34.58 o 0 14 1 222.48 334.41 29.43 o 2 14 1 418.98 502.65 37.87 o 4 14 1 37.58 80.69 29.23 o 6 14 1 210.57 247.00 34.17 o 8 14 1 273.59 259.35 40.34 o -5 15 1 78.16 197.19 31.70 o -3 15 1 295.68 345.39 38.70 o -1 15 1 297.49 433.98 27.36 o 1 15 1 222.37 266.16 25.90 o 3 15 1 26.73 79.45 32.52 o 5 15 1 176.14 207.48 36.64 o -2 16 1 7.18 59.69 30.46 o 0 16 1 160.19 202.53 25.61 o 2 16 1 70.97 70.81 31.70 o -16 0 2 1465.32 1504.66 91.80 o -14 0 2 5691.12 6012.47 281.17 o -12 0 2 29.86 53.11 23.47 o -10 0 2 11676.69 12453.91 323.16 o -8 0 2 18203.93 18904.81 351.57 o -6 0 2 20878.63 19890.35 314.93 o -4 0 2 68772.61 67084.88 510.06 o -2 0 2 54263.98 54581.15 418.26 o 0 0 2 35404.98 37295.02 240.59 o 2 0 2 12703.52 13735.86 226.01 o 4 0 2 14621.92 14734.57 258.94 o 6 0 2 11390.42 10284.81 248.65 o 8 0 2 8516.91 7997.97 248.24 o 10 0 2 6288.56 6127.74 247.83 o 12 0 2 3217.39 3441.17 160.14 o 14 0 2 4494.65 4923.60 207.07 o 16 0 2 1913.33 2381.11 118.97 o -17 1 2 630.65 679.52 30.71 o -15 1 2 1854.25 1983.53 72.23 o -13 1 2 2674.45 2923.87 97.48 o -11 1 2 5052.31 5577.67 165.08 o -9 1 2 8746.40 9293.13 190.36 o -7 1 2 12318.72 12959.60 216.13 o -5 1 2 4700.98 4325.13 101.85 o -3 1 2 15712.84 16044.74 170.00 o -1 1 2 10981.55 11305.42 95.70 o 1 1 2 14748.35 15628.83 116.59 o 3 1 2 4613.23 4672.35 101.59 o 5 1 2 12675.12 12745.72 182.08 o 7 1 2 5087.94 4757.26 130.25 o 9 1 2 5274.58 4902.41 147.86 o 11 1 2 3792.63 4100.52 324.40 o 13 1 2 5915.40 5599.06 184.77 o 15 1 2 1567.22 1840.58 65.35 o -16 2 2 12.18 3.71 28.82 o -14 2 2 39.00 38.70 27.99 o -12 2 2 0.24 21.82 23.47 o -10 2 2 2.94 2.06 22.23 o -8 2 2 3.58 -6.59 19.35 o -6 2 2 18.70 39.52 15.64 o -4 2 2 67.75 61.75 14.82 o -2 2 2 2219.85 2286.02 100.86 o 0 2 2 504.05 540.72 21.07 o 2 2 2 2244.10 2610.00 109.92 o 4 2 2 492.48 604.33 30.05 o 6 2 2 94.88 116.50 17.70 o 8 2 2 737.66 762.83 38.29 o 10 2 2 118.60 66.69 24.70 o 12 2 2 74.36 86.45 25.11 o 14 2 2 7.82 30.05 25.94 o 16 2 2 27.85 13.59 27.99 o -17 3 2 366.98 362.27 36.64 o -15 3 2 797.62 925.85 44.87 o -13 3 2 585.71 740.19 43.23 o -11 3 2 2437.18 2576.66 142.03 o -9 3 2 2838.61 3334.13 159.32 o -7 3 2 5084.68 5147.96 182.37 o -5 3 2 5415.18 5146.73 167.96 o -3 3 2 4214.48 4290.45 141.20 o -1 3 2 19637.60 20636.19 202.31 o 1 3 2 5492.74 6555.81 120.65 o 3 3 2 2728.85 2768.50 124.33 o 5 3 2 7180.24 7615.11 210.36 o 7 3 2 2747.35 2357.65 115.27 o 9 3 2 1321.94 1060.06 62.99 o 11 3 2 2716.89 2516.55 114.86 o 13 3 2 2679.12 2428.45 126.80 o 15 3 2 847.00 935.32 48.58 o -16 4 2 1409.22 1584.11 80.28 o -14 4 2 3018.90 3480.28 180.72 o -12 4 2 18.46 102.51 26.76 o -10 4 2 4714.53 5427.08 236.30 o -8 4 2 8781.59 9820.85 280.35 o -6 4 2 5872.78 5732.54 195.13 o -4 4 2 19901.16 20544.91 327.28 o -2 4 2 22048.06 22827.64 326.46 o 0 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